7YAW
 
 | | Crystal structure of ZAK in complex with compound YH-180 | | Descriptor: | Mitogen-activated protein kinase kinase kinase MLT, ~{N}-[3-[[5-[1-[2,6-bis(fluoranyl)-3-[(3-phenylphenyl)sulfonylamino]phenyl]-1,2,3-triazol-4-yl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]oxy]propyl]propanamide | | Authors: | Kong, L.L, Yun, C.H. | | Deposit date: | 2022-06-28 | | Release date: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Rational Design of Covalent Kinase Inhibitors by an Integrated Computational Workflow (Kin-Cov).
J.Med.Chem., 66, 2023
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7YAZ
 | | Crystal structure of ZAK in complex with compound YH-186 | | Descriptor: | Mitogen-activated protein kinase kinase kinase MLT, ~{N}-[2,4-bis(fluoranyl)-3-[4-[3-[(3~{S})-1-propanoylpyrrolidin-3-yl]oxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl]-1,2,3-triazol-1-yl]phenyl]-3-phenyl-benzenesulfonamide | | Authors: | Kong, L.L, Yun, C.H. | | Deposit date: | 2022-06-28 | | Release date: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Rational Design of Covalent Kinase Inhibitors by an Integrated Computational Workflow (Kin-Cov).
J.Med.Chem., 66, 2023
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8S98
 | | Crystal structure of the TYK2 pseudokinase domain in complex with compound 8 | | Descriptor: | (8S)-N-cyclopropyl-5-[(2-methoxypyridin-3-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2023-03-27 | | Release date: | 2023-07-26 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
J.Med.Chem., 66, 2023
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8S99
 | | Crystal structure of the TYK2 pseudokinase domain in complex with compound 11 | | Descriptor: | (8S)-N-[(1R,2S)-2-fluorocyclopropyl]-5-{[(1M,2'M)-3'-fluoro-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2023-03-27 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
J.Med.Chem., 66, 2023
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8S9A
 | | Crystal structure of the TYK2 pseudokinase domain in complex with TAK-279 | | Descriptor: | (8S)-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-{[(1P,2'P)-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2023-03-27 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
J.Med.Chem., 66, 2023
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8OUT
 | | CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 22 | | Descriptor: | (1R)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-fluoranyl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-tris(fluoranyl)ethanol, Mitogen-activated protein kinase kinase kinase 12 | | Authors: | Zebisch, M, Akkermans, O, Barker, J.J, Cross, J.B. | | Deposit date: | 2023-04-24 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.935 Å) | | Cite: | Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy.
J.Med.Chem., 66, 2023
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8OUS
 | | CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 19 | | Descriptor: | (1S)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methyl-propan-1-ol, Mitogen-activated protein kinase kinase kinase 12 | | Authors: | Zebisch, M, McEwan, P.A, Barker, J.J, Cross, J.B. | | Deposit date: | 2023-04-24 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy.
J.Med.Chem., 66, 2023
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8OUR
 | | CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 16 | | Descriptor: | 5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-yl-imidazol-4-yl]-3-(trifluoromethyloxy)pyridin-2-amine, Mitogen-activated protein kinase kinase kinase 12 | | Authors: | Zebisch, M, McEwan, P.A, Barker, J.J, Cross, J.B. | | Deposit date: | 2023-04-24 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy.
J.Med.Chem., 66, 2023
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8FX4
 | | GC-C-Hsp90-Cdc37 regulatory complex | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Guanylyl cyclase C, Heat shock protein HSP 90-beta, ... | | Authors: | Caveney, N.A, Garcia, K.C. | | Deposit date: | 2023-01-23 | | Release date: | 2023-07-12 | | Last modified: | 2023-08-23 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Structural insight into guanylyl cyclase receptor hijacking of the kinase-Hsp90 regulatory mechanism.
Elife, 12, 2023
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8DGS
 | | Cryo-EM structure of a RAS/RAF complex (state 1) | | Descriptor: | 14-3-3 protein zeta, 5-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-6-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, ... | | Authors: | Eck, M.J, Jeon, H, Park, E, Rawson, S. | | Deposit date: | 2022-06-24 | | Release date: | 2023-07-05 | | Last modified: | 2023-08-09 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Cryo-EM structure of a RAS/RAF recruitment complex.
Nat Commun, 14, 2023
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8DGT
 | | Cryo-EM structure of a RAS/RAF complex (state 2) | | Descriptor: | 14-3-3 protein zeta, 5-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-6-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, ... | | Authors: | Eck, M.J, Jeon, H, Park, E, Rawson, S. | | Deposit date: | 2022-06-24 | | Release date: | 2023-07-05 | | Last modified: | 2023-08-09 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Cryo-EM structure of a RAS/RAF recruitment complex.
Nat Commun, 14, 2023
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8FD9
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8FF0
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8OV7
 | | Crystal structure of D1228V c-MET bound by compound 10 | | Descriptor: | 5-[3,5-bis(fluoranyl)phenyl]-1-[(1S)-1-[3-(1H-imidazol-5-yl)phenyl]ethyl]pyrimidine-2,4-dione, Hepatocyte growth factor receptor | | Authors: | Collie, G.W. | | Deposit date: | 2023-04-25 | | Release date: | 2023-07-05 | | Last modified: | 2023-07-26 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery and Optimization of the First ATP Competitive Type-III c-MET Inhibitor.
J.Med.Chem., 66, 2023
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8OUV
 | | Crystal structure of D1228V c-MET bound by compound 15 | | Descriptor: | 5-(1H-indazol-7-yl)-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione, CHLORIDE ION, Hepatocyte growth factor receptor | | Authors: | Collie, G.W. | | Deposit date: | 2023-04-24 | | Release date: | 2023-07-05 | | Last modified: | 2023-07-26 | | Method: | X-RAY DIFFRACTION (1.783 Å) | | Cite: | Discovery and Optimization of the First ATP Competitive Type-III c-MET Inhibitor.
J.Med.Chem., 66, 2023
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8OUU
 | | Crystal structure of D1228V c-MET bound by compound 29 | | Descriptor: | 1,2-ETHANEDIOL, 5-(3-ethynyl-5-fluoranyl-1H-indazol-7-yl)-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione, FORMIC ACID, ... | | Authors: | Collie, G.W. | | Deposit date: | 2023-04-24 | | Release date: | 2023-07-05 | | Last modified: | 2023-07-26 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Discovery and Optimization of the First ATP Competitive Type-III c-MET Inhibitor.
J.Med.Chem., 66, 2023
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8OVZ
 | | Crystal structure of D1228V c-MET bound by compound 16 | | Descriptor: | 1-[(1S)-1-[3-(1H-imidazol-4-yl)phenyl]ethyl]-5-(1H-indazol-7-yl)pyrimidine-2,4-dione, Hepatocyte growth factor receptor, IODIDE ION | | Authors: | Collie, G.W. | | Deposit date: | 2023-04-26 | | Release date: | 2023-07-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.206 Å) | | Cite: | Discovery and Optimization of the First ATP Competitive Type-III c-MET Inhibitor.
J.Med.Chem., 66, 2023
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8OW3
 | | Crystal structure of wild-type c-MET bound by compound 2 | | Descriptor: | 5-[3,5-bis(fluoranyl)phenyl]-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione, Hepatocyte growth factor receptor | | Authors: | Collie, G.W. | | Deposit date: | 2023-04-26 | | Release date: | 2023-07-05 | | Last modified: | 2023-07-26 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Discovery and Optimization of the First ATP Competitive Type-III c-MET Inhibitor.
J.Med.Chem., 66, 2023
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8OWG
 | | Crystal structure of D1228V c-MET bound by compound 2 | | Descriptor: | 5-[3,5-bis(fluoranyl)phenyl]-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione, Hepatocyte growth factor receptor | | Authors: | Collie, G.W. | | Deposit date: | 2023-04-27 | | Release date: | 2023-07-05 | | Last modified: | 2023-07-26 | | Method: | X-RAY DIFFRACTION (2.631 Å) | | Cite: | Discovery and Optimization of the First ATP Competitive Type-III c-MET Inhibitor.
J.Med.Chem., 66, 2023
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8E4T
 | | Crystal structure of the kinase domain of RTKC8 from the choanoflagellate Monosiga brevicollis | | Descriptor: | PHOSPHATE ION, RTKC8 Kinase domain, STAUROSPORINE | | Authors: | Bajaj, T, Gee, C.L, Kuriyan, J. | | Deposit date: | 2022-08-18 | | Release date: | 2023-06-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of the kinase domain of a receptor tyrosine kinase from a choanoflagellate, Monosiga brevicollis.
Plos One, 18, 2023
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7TEU
 | | Crystal structure of JAK2 JH1 with type II inhibitor YLIU-04-105-1 | | Descriptor: | 3-{(4S)-2-[(cyclopropanecarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}-4-methylbenzamide, GLYCEROL, Tyrosine-protein kinase JAK2 | | Authors: | Hubbard, S.R. | | Deposit date: | 2022-01-05 | | Release date: | 2023-06-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | New scaffolds for type II JAK2 inhibitors overcome the acquired G993A resistance mutation.
Cell Chem Biol, 30, 2023
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8G8O
 | | The crystal structure of JAK2 in complex with Compound 31 | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Tyrosine-protein kinase JAK2, ... | | Authors: | Miller, S.T, Ellis, D.A. | | Deposit date: | 2023-02-18 | | Release date: | 2023-06-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Eyes on Topical Ocular Disposition: The Considered Design of a Lead Janus Kinase (JAK) Inhibitor That Utilizes a Unique Azetidin-3-Amino Bridging Scaffold to Attenuate Off-Target Kinase Activity, While Driving Potency and Aqueous Solubility.
J.Med.Chem., 66, 2023
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8G8X
 | | X-ray co-crystal structure of compound 27 in with complex JAK2 | | Descriptor: | 3-cyclopropyl-1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}azetidin-3-ol, Tyrosine-protein kinase JAK2 | | Authors: | Miller, S.T, Ellis, D.A. | | Deposit date: | 2023-02-20 | | Release date: | 2023-06-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Eyes on Topical Ocular Disposition: The Considered Design of a Lead Janus Kinase (JAK) Inhibitor That Utilizes a Unique Azetidin-3-Amino Bridging Scaffold to Attenuate Off-Target Kinase Activity, While Driving Potency and Aqueous Solubility.
J.Med.Chem., 66, 2023
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8G6Z
 | | JAK2 crystal structure in complex with Compound 13 | | Descriptor: | (3R)-3-cyclopentyl-3-[(4M)-4-{5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-pyrazol-1-yl]propanenitrile, 1,2-ETHANEDIOL, Tyrosine-protein kinase JAK2 | | Authors: | Miller, S.T, Ellis, D.A. | | Deposit date: | 2023-02-16 | | Release date: | 2023-06-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Eyes on Topical Ocular Disposition: The Considered Design of a Lead Janus Kinase (JAK) Inhibitor That Utilizes a Unique Azetidin-3-Amino Bridging Scaffold to Attenuate Off-Target Kinase Activity, While Driving Potency and Aqueous Solubility.
J.Med.Chem., 66, 2023
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8BI2
 | | Syk kinase domain in complex with macrocyclic inhibitor 20a | | Descriptor: | 10,13,23-trimethyl-16-oxa-2,4,8,9,13,19,23,30-octazapentacyclo[19.5.2.1^{3,7}.1^{8,11}.0^{24,28}]triaconta-1(27),3,5,7(30),9,11(29),21,24(28),25-nonaen-20-one, Tyrosine-protein kinase SYK | | Authors: | Read, J.A, Patel, J. | | Deposit date: | 2022-11-01 | | Release date: | 2023-06-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.508 Å) | | Cite: | Optimization of a series of novel, potent and selective Macrocyclic SYK inhibitors.
Bioorg.Med.Chem.Lett., 91, 2023
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